SCHEMBL581227

SCHEMBL581227

O=C(O)COCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]

nearest known ligand 0.73

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 14/20 0.73
MAPT P10636 5/20 0.59
ALDH1A1 P00352 3/20 0.55
RAB9A P51151 2/20 0.55
PTGER4 P35408 1/20 0.55
NPC1 O15118 1/20 0.52
PKM P14618 1/20 0.52
CRHBP P24387 1/20 0.52
CRHR2 Q13324 1/20 0.52

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL6044291 0.88 HCAR3 (0.77) HCAR3MAPTALDH1A1RAB9APTGER4
SCHEMBL29868091 0.86 MAPT (0.56) HCAR3MAPTALDH1A1RAB9APTGER4
SCHEMBL22126379 0.85 HCAR3 (0.70) HCAR3MAPTALDH1A1RAB9APTGER4
SCHEMBL6043949 0.85 HCAR3 (1.00) HCAR3MAPTALDH1A1RAB9APTGER4
SCHEMBL27858164 0.84 HCAR3 (0.69) HCAR3MAPTALDH1A1RAB9APTGER4
SCHEMBL23705082 0.84 KMT2A (0.54) HCAR3MAPTALDH1A1
SCHEMBL30824717 0.84 KMT2A (0.54) HCAR3MAPTALDH1A1
SCHEMBL30064257 0.84 KMT2A (0.54) HCAR3MAPTALDH1A1
SCHEMBL27077338 0.83 HCAR3 (0.75) HCAR3MAPTALDH1A1PKM
SCHEMBL1066375 0.81 HCAR3 (0.77) HCAR3MAPTALDH1A1RAB9APKM

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8791103-B2 Carboxylic acid amides, the preparation thereof and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-29 US disclosed
US-20130237522-A1 CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-09-12 US disclosed
US-8445525-B2 Carboxylic acid amides, the preparation thereof and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-21 US disclosed
EP-1771441-B8 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2012-02-15 EP disclosed
EP-1771441-B1 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2011-08-17 EP disclosed
US-7947700-B2 Factor Xa or related serine protease inhibitors; such as 3-chloro-N-[1-(5-chloro-1H-benzimidazol-2-yl)-ethyl]-4-(1,4-diazepan-1-yl)benzamide BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-24 US disclosed
US-20110077236-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-03-31 US disclosed
US-20080146539-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-06-19 US disclosed
US-7371743-B2 Carboxylic acid amides, the preparation thereof and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-05-13 US disclosed
EP-1771441-A1 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS Boehringer Ingelheim International GmbH (DE) 2007-04-11 EP disclosed
US-20050203078-A1 Inhibitors of factor Xa or related serine proteases; thrombosis; benzamide derivatives with benzimidazole, indole or imidazo(1,2-a)pyridine rings; e.g. 4-(azepan-2-on-1-yl)-N-[(1R)-1-(5-chloro-1H-benzimidazol-2-yl)-2-methoxy-ethyl]-3-methyl-benzamide BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-15 US disclosed
WO-2005082895-A1 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-09 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080146539-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS OAT, ASS1, OTC HCAR3 22/4885MAPT 242/4885ALDH1A1 275/4885
US-20110077236-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS OAT, ASS1, OTC HCAR3 22/4885MAPT 242/4885ALDH1A1 275/4885
US-20130237522-A1 CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS ASS1, GOT1, OAT HCAR3 34/4885MAPT 293/4885ALDH1A1 165/4885
US-20050203078-A1 Inhibitors of factor Xa or related serine proteases; thrombosis; benzamide derivatives with benzimidazole, indole or imidazo(1,2-a)pyridine rings; e.g. 4-(azepan-2-on-1-yl)-N-[(1R)-1-(5-chloro-1H-benzimidazol-2-yl)-2-methoxy-ethyl]-3-methyl-benzamide F12, TFPI, F11 HCAR3 3440/4885MAPT 2366/4885ALDH1A1 934/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.